USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 76 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 134 SER OG : rot 180:sc= 0 USER MOD Single : A 140 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 132 5.992 -19.692 -5.996 1.00 0.00 N ATOM 125 CA LEU A 132 6.544 -20.668 -5.063 1.00 0.00 C ATOM 126 C LEU A 132 8.060 -20.525 -4.976 1.00 0.00 C ATOM 127 O LEU A 132 8.658 -20.774 -3.930 1.00 0.00 O ATOM 128 CB LEU A 132 6.189 -22.087 -5.521 1.00 0.00 C ATOM 129 CG LEU A 132 5.021 -22.633 -4.691 1.00 0.00 C ATOM 130 CD1 LEU A 132 5.469 -22.865 -3.244 1.00 0.00 C ATOM 131 CD2 LEU A 132 3.865 -21.630 -4.712 1.00 0.00 C ATOM 0 HA LEU A 132 6.115 -20.486 -4.078 1.00 0.00 H new ATOM 0 HB2 LEU A 132 5.922 -22.080 -6.578 1.00 0.00 H new ATOM 0 HB3 LEU A 132 7.056 -22.739 -5.415 1.00 0.00 H new ATOM 0 HG LEU A 132 4.692 -23.580 -5.120 1.00 0.00 H new ATOM 0 HD11 LEU A 132 4.633 -23.253 -2.662 1.00 0.00 H new ATOM 0 HD12 LEU A 132 6.287 -23.585 -3.227 1.00 0.00 H new ATOM 0 HD13 LEU A 132 5.806 -21.923 -2.812 1.00 0.00 H new ATOM 0 HD21 LEU A 132 3.035 -22.019 -4.122 1.00 0.00 H new ATOM 0 HD22 LEU A 132 4.198 -20.682 -4.289 1.00 0.00 H new ATOM 0 HD23 LEU A 132 3.537 -21.474 -5.740 1.00 0.00 H new ATOM 143 N GLY A 133 8.676 -20.120 -6.083 1.00 0.00 N ATOM 144 CA GLY A 133 10.123 -19.946 -6.121 1.00 0.00 C ATOM 145 C GLY A 133 10.535 -18.652 -5.428 1.00 0.00 C ATOM 146 O GLY A 133 11.566 -18.594 -4.759 1.00 0.00 O ATOM 0 H GLY A 133 8.199 -19.908 -6.959 1.00 0.00 H new ATOM 0 HA2 GLY A 133 10.608 -20.793 -5.636 1.00 0.00 H new ATOM 0 HA3 GLY A 133 10.464 -19.933 -7.156 1.00 0.00 H new ATOM 150 N SER A 134 9.722 -17.614 -5.595 1.00 0.00 N ATOM 151 CA SER A 134 10.012 -16.322 -4.982 1.00 0.00 C ATOM 152 C SER A 134 9.911 -16.416 -3.462 1.00 0.00 C ATOM 153 O SER A 134 10.541 -15.644 -2.741 1.00 0.00 O ATOM 154 CB SER A 134 9.033 -15.268 -5.496 1.00 0.00 C ATOM 155 OG SER A 134 9.082 -15.235 -6.917 1.00 0.00 O ATOM 0 H SER A 134 8.864 -17.641 -6.145 1.00 0.00 H new ATOM 0 HA SER A 134 11.028 -16.034 -5.251 1.00 0.00 H new ATOM 0 HB2 SER A 134 8.022 -15.500 -5.161 1.00 0.00 H new ATOM 0 HB3 SER A 134 9.287 -14.289 -5.089 1.00 0.00 H new ATOM 0 HG SER A 134 8.454 -14.561 -7.250 1.00 0.00 H new ATOM 161 N LEU A 135 9.113 -17.366 -2.985 1.00 0.00 N ATOM 162 CA LEU A 135 8.937 -17.551 -1.550 1.00 0.00 C ATOM 163 C LEU A 135 10.239 -18.015 -0.905 1.00 0.00 C ATOM 164 O LEU A 135 10.508 -17.715 0.258 1.00 0.00 O ATOM 165 CB LEU A 135 7.838 -18.584 -1.287 1.00 0.00 C ATOM 166 CG LEU A 135 6.612 -17.886 -0.698 1.00 0.00 C ATOM 167 CD1 LEU A 135 6.097 -16.835 -1.685 1.00 0.00 C ATOM 168 CD2 LEU A 135 5.514 -18.920 -0.436 1.00 0.00 C ATOM 0 H LEU A 135 8.582 -18.015 -3.566 1.00 0.00 H new ATOM 0 HA LEU A 135 8.649 -16.595 -1.113 1.00 0.00 H new ATOM 0 HB2 LEU A 135 7.571 -19.090 -2.215 1.00 0.00 H new ATOM 0 HB3 LEU A 135 8.200 -19.348 -0.599 1.00 0.00 H new ATOM 0 HG LEU A 135 6.886 -17.400 0.238 1.00 0.00 H new ATOM 0 HD11 LEU A 135 5.223 -16.338 -1.264 1.00 0.00 H new ATOM 0 HD12 LEU A 135 6.878 -16.098 -1.872 1.00 0.00 H new ATOM 0 HD13 LEU A 135 5.823 -17.319 -2.622 1.00 0.00 H new ATOM 0 HD21 LEU A 135 4.639 -18.423 -0.016 1.00 0.00 H new ATOM 0 HD22 LEU A 135 5.241 -19.406 -1.373 1.00 0.00 H new ATOM 0 HD23 LEU A 135 5.879 -19.668 0.268 1.00 0.00 H new ATOM 180 N LEU A 136 11.042 -18.749 -1.667 1.00 0.00 N ATOM 181 CA LEU A 136 12.314 -19.249 -1.160 1.00 0.00 C ATOM 182 C LEU A 136 13.253 -18.090 -0.841 1.00 0.00 C ATOM 183 O LEU A 136 13.913 -18.080 0.200 1.00 0.00 O ATOM 184 CB LEU A 136 12.968 -20.167 -2.203 1.00 0.00 C ATOM 185 CG LEU A 136 13.395 -21.491 -1.556 1.00 0.00 C ATOM 186 CD1 LEU A 136 14.311 -21.215 -0.361 1.00 0.00 C ATOM 187 CD2 LEU A 136 12.157 -22.260 -1.088 1.00 0.00 C ATOM 0 H LEU A 136 10.837 -19.010 -2.632 1.00 0.00 H new ATOM 0 HA LEU A 136 12.125 -19.813 -0.247 1.00 0.00 H new ATOM 0 HB2 LEU A 136 12.268 -20.361 -3.016 1.00 0.00 H new ATOM 0 HB3 LEU A 136 13.835 -19.672 -2.640 1.00 0.00 H new ATOM 0 HG LEU A 136 13.935 -22.089 -2.290 1.00 0.00 H new ATOM 0 HD11 LEU A 136 14.610 -22.159 0.094 1.00 0.00 H new ATOM 0 HD12 LEU A 136 15.197 -20.678 -0.698 1.00 0.00 H new ATOM 0 HD13 LEU A 136 13.778 -20.611 0.374 1.00 0.00 H new ATOM 0 HD21 LEU A 136 12.464 -23.200 -0.629 1.00 0.00 H new ATOM 0 HD22 LEU A 136 11.611 -21.661 -0.359 1.00 0.00 H new ATOM 0 HD23 LEU A 136 11.513 -22.467 -1.943 1.00 0.00 H new ATOM 199 N ILE A 137 13.308 -17.115 -1.742 1.00 0.00 N ATOM 200 CA ILE A 137 14.170 -15.954 -1.545 1.00 0.00 C ATOM 201 C ILE A 137 13.666 -15.103 -0.384 1.00 0.00 C ATOM 202 O ILE A 137 14.385 -14.873 0.587 1.00 0.00 O ATOM 203 CB ILE A 137 14.209 -15.110 -2.820 1.00 0.00 C ATOM 204 CG1 ILE A 137 14.385 -16.028 -4.032 1.00 0.00 C ATOM 205 CG2 ILE A 137 15.382 -14.131 -2.750 1.00 0.00 C ATOM 206 CD1 ILE A 137 14.746 -15.190 -5.259 1.00 0.00 C ATOM 0 H ILE A 137 12.771 -17.104 -2.609 1.00 0.00 H new ATOM 0 HA ILE A 137 15.175 -16.307 -1.312 1.00 0.00 H new ATOM 0 HB ILE A 137 13.277 -14.553 -2.915 1.00 0.00 H new ATOM 0 HG12 ILE A 137 15.168 -16.761 -3.836 1.00 0.00 H new ATOM 0 HG13 ILE A 137 13.466 -16.585 -4.216 1.00 0.00 H new ATOM 0 HG21 ILE A 137 15.409 -13.530 -3.659 1.00 0.00 H new ATOM 0 HG22 ILE A 137 15.259 -13.477 -1.886 1.00 0.00 H new ATOM 0 HG23 ILE A 137 16.315 -14.687 -2.655 1.00 0.00 H new ATOM 0 HD11 ILE A 137 14.871 -15.844 -6.122 1.00 0.00 H new ATOM 0 HD12 ILE A 137 13.948 -14.475 -5.459 1.00 0.00 H new ATOM 0 HD13 ILE A 137 15.676 -14.653 -5.072 1.00 0.00 H new ATOM 218 N ALA A 138 12.424 -14.639 -0.492 1.00 0.00 N ATOM 219 CA ALA A 138 11.834 -13.815 0.556 1.00 0.00 C ATOM 220 C ALA A 138 11.883 -14.538 1.899 1.00 0.00 C ATOM 221 O ALA A 138 12.097 -13.919 2.941 1.00 0.00 O ATOM 222 CB ALA A 138 10.382 -13.485 0.205 1.00 0.00 C ATOM 0 H ALA A 138 11.812 -14.818 -1.288 1.00 0.00 H new ATOM 0 HA ALA A 138 12.408 -12.892 0.633 1.00 0.00 H new ATOM 0 HB1 ALA A 138 9.948 -12.869 0.993 1.00 0.00 H new ATOM 0 HB2 ALA A 138 10.350 -12.942 -0.739 1.00 0.00 H new ATOM 0 HB3 ALA A 138 9.811 -14.409 0.111 1.00 0.00 H new ATOM 228 N GLY A 139 11.683 -15.851 1.865 1.00 0.00 N ATOM 229 CA GLY A 139 11.707 -16.649 3.085 1.00 0.00 C ATOM 230 C GLY A 139 13.012 -16.442 3.847 1.00 0.00 C ATOM 231 O GLY A 139 13.093 -16.715 5.045 1.00 0.00 O ATOM 0 H GLY A 139 11.504 -16.382 1.013 1.00 0.00 H new ATOM 0 HA2 GLY A 139 10.864 -16.376 3.719 1.00 0.00 H new ATOM 0 HA3 GLY A 139 11.590 -17.704 2.836 1.00 0.00 H new ATOM 235 N CYS A 140 14.029 -15.957 3.144 1.00 0.00 N ATOM 236 CA CYS A 140 15.328 -15.717 3.765 1.00 0.00 C ATOM 237 C CYS A 140 15.224 -14.608 4.807 1.00 0.00 C ATOM 238 O CYS A 140 15.445 -14.839 5.996 1.00 0.00 O ATOM 239 CB CYS A 140 16.351 -15.324 2.699 1.00 0.00 C ATOM 240 SG CYS A 140 17.983 -15.150 3.464 1.00 0.00 S ATOM 0 H CYS A 140 13.982 -15.724 2.152 1.00 0.00 H new ATOM 0 HA CYS A 140 15.651 -16.634 4.257 1.00 0.00 H new ATOM 0 HB2 CYS A 140 16.384 -16.080 1.915 1.00 0.00 H new ATOM 0 HB3 CYS A 140 16.057 -14.387 2.226 1.00 0.00 H new ATOM 0 HG CYS A 140 18.854 -14.818 2.558 1.00 0.00 H new ATOM 246 N ILE A 141 14.890 -13.404 4.353 1.00 0.00 N ATOM 247 CA ILE A 141 14.763 -12.268 5.257 1.00 0.00 C ATOM 248 C ILE A 141 13.624 -12.494 6.246 1.00 0.00 C ATOM 249 O ILE A 141 13.593 -11.894 7.320 1.00 0.00 O ATOM 250 CB ILE A 141 14.497 -10.992 4.456 1.00 0.00 C ATOM 251 CG1 ILE A 141 13.359 -11.241 3.464 1.00 0.00 C ATOM 252 CG2 ILE A 141 15.762 -10.597 3.691 1.00 0.00 C ATOM 253 CD1 ILE A 141 12.872 -9.906 2.897 1.00 0.00 C ATOM 0 H ILE A 141 14.704 -13.191 3.373 1.00 0.00 H new ATOM 0 HA ILE A 141 15.696 -12.163 5.811 1.00 0.00 H new ATOM 0 HB ILE A 141 14.217 -10.188 5.136 1.00 0.00 H new ATOM 0 HG12 ILE A 141 13.702 -11.887 2.656 1.00 0.00 H new ATOM 0 HG13 ILE A 141 12.538 -11.759 3.960 1.00 0.00 H new ATOM 0 HG21 ILE A 141 15.573 -9.688 3.120 1.00 0.00 H new ATOM 0 HG22 ILE A 141 16.574 -10.420 4.397 1.00 0.00 H new ATOM 0 HG23 ILE A 141 16.042 -11.401 3.010 1.00 0.00 H new ATOM 0 HD11 ILE A 141 12.061 -10.085 2.191 1.00 0.00 H new ATOM 0 HD12 ILE A 141 12.512 -9.275 3.710 1.00 0.00 H new ATOM 0 HD13 ILE A 141 13.695 -9.406 2.386 1.00 0.00 H new